Hydrogen bonding with a hydrogen bond: The methane-water complex and the penta-coordinate carbon

被引：74

作者：

Raghavendra, B. ^{[1
]}

Arunan, E. ^{[1
]}

机构：

[1] Indian Inst Sci, Dept Inorgan & Phys Chem, Bangalore 560012, Karnataka, India

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 467卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.11.009

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 [物理化学]; 081704 [应用化学];

摘要：

Ab initio and atoms in molecules (AIM) theoretical studies have been used to show that in a 1: 1 complex formed between CH(4) and H(2)O, CH(4) acting as a hydrogen bond acceptor leads to the global minimum structure. There is a bond path connecting C to the H of H(2)O revealing a penta-coordinate carbon that could be the precursor to the CH(5)(+). It appears to be a general feature in CH(4)center dot center dot center dot HX complexes (X = F, Cl, and SH). It is in agreement with the experimental structure for analogous complexes and also the C(2)H(6)center dot center dot center dot HF/HCN complexes, suggesting that it is also a general feature for hydrocarbon-HX interaction. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：37 / 40

页数：4

共 42 条

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